1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane

C23H33BrF4 — CID 59481091

IUPAC1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(C45CCC(Br)(CC4)C(F)(F)C5(F)F)(CC2)CC3)CC1
InChIInChI=1S/C23H33BrF4/c1-16-2-4-17(5-3-16)18-6-9-19(10-7-18,11-8-18)20-12-14-21(24,15-13-20)23(27,28)22(20,25)26/h16-17H,2-15H2,1H3
InChIKeyRRVRXXNNZDYOQT-UHFFFAOYSA-N
MW465.41 g/mol
LogP8.13
Rot. Bonds2

About 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane

1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane (PubChem CID 59481091) has the molecular formula C23H33BrF4 and a molecular weight of 465.41 g/mol. Its IUPAC name is 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
PubChem CID59481091
Molecular FormulaC23H33BrF4
Molecular Weight465.41 g/mol
Exact Mass464.17
IUPAC Name1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
SMILESCC1CCC(C23CCC(C45CCC(Br)(CC4)C(F)(F)C5(F)F)(CC2)CC3)CC1
InChIInChI=1S/C23H33BrF4/c1-16-2-4-17(5-3-16)18-6-9-19(10-7-18,11-8-18)20-12-14-21(24,15-13-20)23(27,28)22(20,25)26/h16-17H,2-15H2,1H3
InChIKeyRRVRXXNNZDYOQT-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
CID 59480681
4-Bromo-2,2,3-trifluoro-1-(4-methylcyclohexyl)bicyclo[2.2.2]octane
CID 59480862
4-Bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
CID 59480883
4-Bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
CID 59480984
1-Bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 59480987
4-Bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 59481062
1-Bromo-2,2,3,3-tetrafluoro-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
CID 59481104
1-[3,5-Bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane
CID 87615121
1-Bromo-3-[3-bromo-5-(trifluoromethyl)-1-adamantyl]-5-(trifluoromethyl)adamantane
CID 140058383
1-(1-Adamantyl)-3-bromo-5,7-bis(trifluoromethyl)adamantane
CID 140058394
1-Bromo-3-(trifluoromethyl)-5-[3-(trifluoromethyl)-1-adamantyl]adamantane
CID 140058467
1-(3-Bromo-1-adamantyl)-3,5-bis(trifluoromethyl)adamantane
CID 140058481

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane (CID 59481091) is 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane is CC1CCC(C23CCC(C45CCC(Br)(CC4)C(F)(F)C5(F)F)(CC2)CC3)CC1.
What is the InChIKey of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
The InChIKey is RRVRXXNNZDYOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrF4/c1-16-2-4-17(5-3-16)18-6-9-19(10-7-18,11-8-18)20-12-14-21(24,15-13-20)23(27,28)22(20,25)26/h16-17H,2-15H2,1H3.
What are the key properties of 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane?
1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane has a molecular weight of 465.41 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 59481091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).